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Compare vibrational frequencies for two calculations for C4H8O2 (1,3-Dioxolane, 2-methyl-)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   2974 3047 -73.0 0.976   1.099 1.105 -0.005 0.995   55.14 12.32 42.82 4.477          
2 A A   2968 3037 -68.6 0.977   1.105 1.104 0.001 1.001   35.40 10.21 25.19 3.467          
3 A A   2959 3020 -60.9 0.980   1.104 1.101 0.003 1.003   28.57 23.83 4.75 1.199          
4 A A   2945 2989 -44.6 0.985   1.106 1.108 -0.002 0.998   59.20 33.02 26.18 1.793          
5 A A   2905 2945 -40.3 0.986   1.061 1.035 0.026 1.026   56.97 5.87 51.10 9.708          
6 A A   2896 2930 -33.9 0.988   1.037 1.060 -0.023 0.978   19.55 47.79 -28.24 0.409          
7 A A   2879 2905 -26.3 0.991   1.072 1.069 0.003 1.003   75.99 44.02 31.97 1.726          
8 A A   2855 2855 -0.3 1.000   1.084 1.086 -0.002 0.999   87.17 83.21 3.97 1.048          
9 A A   1519 1498 21.3 1.014   1.118 1.106 0.012 1.011   0.40 0.31 0.09 1.278          
10 A A   1502 1479 23.2 1.016   1.107 1.105 0.002 1.002   1.55 2.82 -1.27 0.548          
11 A A   1467 1461 6.1 1.004   1.087 1.051 0.036 1.034   10.96 4.21 6.75 2.603          
12 A A   1466 1458 7.5 1.005   1.066 1.051 0.015 1.014   5.05 2.04 3.02 2.479          
13 A A   1441 1406 35.1 1.025   1.488 1.597 -0.109 0.932   86.59 74.42 12.17 1.164          
14 A A   1394 1363 30.5 1.022   1.364 1.240 0.124 1.100   22.96 2.72 20.24 8.449          
15 A A   1389 1346 42.3 1.031   1.241 1.321 -0.080 0.940   5.09 9.89 -4.80 0.514          
16 A A   1379 1338 41.2 1.031   1.372 1.321 0.050 1.038   11.23 8.15 3.09 1.379          
17 A A   1332 1289 43.4 1.034   1.173 1.183 -0.009 0.992   1.40 1.54 -0.14 0.907          
18 A A   1241 1210 30.8 1.025   1.242 1.264 -0.022 0.983   30.80 18.69 12.12 1.648          
19 A A   1216 1184 32.1 1.027   1.160 1.217 -0.057 0.953   3.81 3.11 0.70 1.225          
20 A A   1178 1149 29.6 1.026   3.057 2.273 0.784 1.345   236.13 65.43 170.70 3.609          
21 A A   1155 1122 32.9 1.029   2.082 2.158 -0.076 0.965   44.21 56.91 -12.70 0.777          
22 A A   1128 1105 22.8 1.021   2.409 2.144 0.266 1.124   56.11 55.38 0.73 1.013          
23 A A   1114 1083 30.7 1.028   1.896 1.881 0.016 1.008   31.57 49.90 -18.33 0.633          
24 A A   1076 1031 44.8 1.043   2.883 3.637 -0.755 0.793   6.70 19.75 -13.06 0.339          
25 A A   1041 1009 32.0 1.032   3.410 3.390 0.020 1.006   39.90 40.59 -0.69 0.983          
26 A A   928 930 -1.7 0.998   2.406 2.331 0.075 1.032   14.48 15.23 -0.75 0.951          
27 A A   896 876 19.7 1.023   2.015 1.766 0.249 1.141   49.85 2.03 47.82 24.571          
28 A A   875 858 17.0 1.020   1.641 2.187 -0.546 0.751   8.69 47.37 -38.68 0.183          
29 A A   833 813 20.1 1.025   2.775 2.763 0.012 1.004   5.67 10.90 -5.23 0.520          
30 A A   693 668 25.1 1.038   4.877 5.591 -0.715 0.872   2.86 1.68 1.18 1.704          
31 A A   661 625 35.7 1.057   2.451 2.386 0.065 1.027   5.03 3.54 1.49 1.421          
32 A A   482 482 0.5 1.001   2.810 2.789 0.021 1.008   7.51 6.74 0.77 1.115          
33 A A   324 323 0.9 1.003   2.793 2.776 0.017 1.006   5.43 5.79 -0.36 0.937          
34 A A   229 245 -15.3 0.938   1.113 1.425 -0.312 0.781   0.16 0.91 -0.76 0.174          
35 A A   193 226 -33.5 0.852   1.958 1.386 0.573 1.413   3.77 2.16 1.61 1.743          
36 A A   56 53 3.5 1.066   2.797 2.937 -0.140 0.952   6.99 6.65 0.33 1.050          
scaled by     0.8985 0.943
19 08 20 15 07

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.